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Next: BeCl2: input for condensed Fukui function calculation Up: Hartree Fock or DFT Previous: Hartree Fock or DFT   Contents

Example: C4H4 tetrahedrane

# P HF/6-311++G(2df,2p) opt out=wfn

tetrahedrane

0,1
C -0.524831 0.524831 0.524831
C 0.524831 -0.524831 0.524831
C -0.524831 -0.524831 -0.524831
C 0.524831 0.524831 -0.524831
H -1.134794 1.134794 1.134794
H 1.134794 -1.134794 1.134794
H -1.134794 -1.134794 -1.134794
H 1.134794 1.134794 -1.134794

tetrahedrane.wfn
To compute condensed Fukui functions over basins it is necessary to set
IOP(99/18=1) such in the following example: